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CHEMDIV-ZINC06743234

 MMsINC code: MMs01008130
Type: Neutral
Formula: C24H27N3O4
SMILES:   O(C)c1cc(ccc1OC)C1N(CCC)C(=O)c2[nH]nc(c12)-c1c(cc(cc1O)C)C
InChI:   InChI=1/C24H27N3O4/c1-6-9-27-23(15-7-8-17(30-4)18(12-15)31-5)20-21(25-26-22(20)24(27)29)19-14(3)10-13(2)11-16(19)28/h7-8,10-12,23,28H,6,9H2,1-5H3,(H,25,26)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=128.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.497 g/mol  logS: -5.51509  SlogP: 4.46704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346518  Sterimol/B1: 3.10454  Sterimol/B2: 4.78526  Sterimol/B3: 6.34862
  Sterimol/B4: 8.10113  Sterimol/L: 15.7824 
 
 Surface and Volume Properties
  Accessible surface: 679.747  Positive charged surface: 482.504  Negative charged surface: 197.243  Volume: 409
  Hydrophobic surface: 518.77  Hydrophilic surface: 160.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.